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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li2Fe2S3 by Materials Project

Li2Fe2S3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four S2- atoms to form LiS4 trigonal pyramids that share corners with six equivalent FeS4 tetrahedra, corners with six equivalent LiS4 trigonal pyramids, edges with two equivalent FeS4 tetrahedra, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.47–2.62 Å. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with five equivalent FeS4 tetrahedra, corners with six equivalent LiS4 trigonal pyramids, an edgeedge with one FeS4 tetrahedra, and edges with two equivalent LiS4 trigonal pyramids. There are a spread of Fe–S bond distances ranging from 2.31–2.37 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Li1+ and two equivalent Fe2+ atoms to form corner-sharing SLi4Fe2 octahedra. The corner-sharing octahedral tilt angles are 44°. In the second S2- site, S2- is bonded in a distorted pentagonal planar geometry to two equivalent Li1+ and three equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Fe2S3 by Materials Project

Li2Fe2S3 is Aluminum carbonitride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.42–2.59 Å. Fe2+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.30–2.42 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Li1+ and four equivalent Fe2+ atoms to form SLi2Fe4 octahedra that share corners with four equivalent SLi2Fe4 octahedra, corners with six equivalent SLi3Fe2 square pyramids, and edges with four equivalent SLi3Fe2 square pyramids. The corner-sharing octahedral tilt angles are 49°. In the second S2- site, S2- is bonded to three equivalent Li1+ and two equivalent Fe2+ atoms to form distorted SLi3Fe2 square pyramids that share corners with three equivalent SLi2Fe4 octahedra, corners with four equivalent SLi3Fe2 square pyramids, edges with two equivalent SLi2Fe4 octahedra, and edges with two equivalent SLi3Fe2 square pyramids. The corner-sharing octahedra tilt angles range from 44–75°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Fe2S3 by Materials Project

Li2Fe2S3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with two LiS6 octahedra, corners with nine FeS4 tetrahedra, corners with two equivalent LiS4 trigonal pyramids, edges with two equivalent LiS4 trigonal pyramids, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 37–46°. There are a spread of Li–S bond distances ranging from 2.41–2.57 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with eight FeS4 tetrahedra, corners with two equivalent LiS4 trigonal pyramids, edges with three equivalent LiS6 octahedra, edges with four FeS4 tetrahedra, and faces with two equivalent LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.66–2.74 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six FeS4 tetrahedra, corners with two equivalent LiS4 trigonal pyramids, edges with five LiS6 octahedra, and edges with six FeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.63–2.79 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three LiS6 octahedra, corners with five FeS4 tetrahedra, corners with four equivalent LiS4 trigonal pyramids, edges with three LiS6 octahedra, and an edgeedge with one FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–54°. There are a spread of Fe–S bond distances ranging from 2.30–2.37 Å. In the second Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four LiS6 octahedra, corners with three equivalent FeS4 tetrahedra, corners with five equivalent LiS4 trigonal pyramids, edges with two LiS6 octahedra, and edges with two FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–53°. There are a spread of Fe–S bond distances ranging from 2.30–2.37 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Li1+ and three Fe2+ atoms to form a mixture of distorted corner and edge-sharing SLi3Fe3 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Fe2+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Fe2S3 by Materials Project

Li2Fe2S3 is Aluminum carbonitride-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with five LiS4 tetrahedra, and an edgeedge with one LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.47 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three equivalent LiS4 tetrahedra, corners with five equivalent FeS4 tetrahedra, and edges with two LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.55 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four S2- atoms to form distorted FeS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with nine LiS4 tetrahedra, and edges with two equivalent FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.30–2.39 Å. In the second Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are two shorter (2.36 Å) and two longer (2.42 Å) Fe–S bond lengths. In the third Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. There are two shorter (2.36 Å) and two longer (2.40 Å) Fe–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Fe2+ atoms. In the second S2- site, S2- is bonded in a distorted pentagonal planar geometry to three Li1+ and two Fe2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two Li1+ and three equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗